Information card for entry 7009168

Structure parameters

• Formula: C92 H72 Cl4 N12 O2 Tl8
• Calculated formula: C92 H72 Cl4 N12 O2 Tl8
• SMILES: [Tl]1[OH]2[Tl]3[n]4([Tl]([n]5n([Tl]2)c(c2ccccc2)cc5c2ccccc2)[n]2[n]3c(cc2c2ccccc2)c2ccccc2)[n]1c(cc4c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Novel pyrazolate coordination modes and unusual Tl · · · Tl or Tl-π-(phenyl) interactions in the crystal structures of [{Tl3(Ph2pz)3}n], [{Tl4(Ph2pz)4}n], [{Tl4(Ph2pz)3(OH)}2] and [{Tl4(MePhpz)3(OH)}n] (Ph2pz = 3,5-diphenylpyrazolate; MePhpz = 3-methyl-5-phenylpyrazolate)
• Authors of publication: Deacon, Glen B.; Delbridge, Ewan E.; Forsyth, Craig M.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 745
• a: 13.851 ± 0.002 Å
• b: 21.533 ± 0.004 Å
• c: 14.721 ± 0.003 Å
• α: 90°
• β: 92.16 ± 0.003°
• γ: 90°
• Cell volume: 4387.5 ± 1.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections: 0.95
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No